============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 4 1.000 -6.478 -3.241 3.035 -99.200 -91.000 PHE 13 1.000 -3.355 0.585 0.673 -99.200 -91.000 TYR 14 0.840 -5.725 1.628 6.363 -99.200 -91.000 TRP 28 1.040 -4.609 -3.906 -4.723 -99.200 -91.000 TRP6 28 1.020 -4.053 -2.819 -2.664 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khwA12 LYS 61 H 0.01 0.11 0.05 -0.55 8.42 8.04 2khwA12 LYS 61 HA 0.01 -0.09 0.20 -0.75 4.32 3.68 2khwA12 LYS 61 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.88 2khwA12 LYS 61 HB3 -0.02 0.01 -0.11 -0.04 1.79 1.63 2khwA12 LYS 61 HG2 -0.00 0.00 0.00 -0.04 1.46 1.42 2khwA12 LYS 61 HG3 0.00 -0.02 0.03 -0.04 1.46 1.44 2khwA12 LYS 61 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2khwA12 LYS 61 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2khwA12 LYS 61 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2khwA12 LYS 61 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2khwA12 ILE 62 H -0.01 0.12 0.08 -0.55 8.25 7.89 2khwA12 ILE 62 HA -0.16 0.19 0.89 -0.75 4.18 4.35 2khwA12 ILE 62 HB -0.07 -0.04 0.06 -0.04 1.89 1.81 2khwA12 ILE 62 HG12 0.05 0.07 -0.15 -0.04 1.49 1.43 2khwA12 ILE 62 HG13 0.07 -0.07 -0.15 -0.04 1.21 1.02 2khwA12 ILE 62 HG23 -0.77 0.00 -0.14 -0.04 0.93 -0.02 2khwA12 ILE 62 HD13 0.37 -0.00 -0.05 -0.04 0.88 1.16 2khwA12 THR 63 H -0.32 0.23 0.11 -0.55 8.28 7.75 2khwA12 THR 63 HA -0.25 0.13 0.87 -0.75 4.39 4.39 2khwA12 THR 63 HB -0.17 0.03 0.10 -0.04 4.32 4.24 2khwA12 THR 63 HG23 -0.13 -0.00 -0.11 -0.04 1.22 0.94 2khwA12 PHE 64 H -0.15 0.18 0.12 -0.55 8.34 7.93 2khwA12 PHE 64 HA -0.62 0.19 0.89 -0.75 4.62 4.33 2khwA12 PHE 64 HB2 -0.23 0.01 0.10 -0.04 3.15 2.98 2khwA12 PHE 64 HB3 -0.45 0.04 -0.04 -0.04 3.06 2.58 2khwA12 PHE 64 HD2 -0.42 0.03 -0.07 -0.04 7.28 6.78 2khwA12 PHE 64 HE2 -0.24 0.00 -0.09 -0.04 7.38 7.01 2khwA12 PHE 64 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.21 2khwA12 PRO 65 HA -0.25 0.09 0.34 -0.51 4.44 4.10 2khwA12 PRO 65 HB2 -0.33 -0.17 -0.01 -0.04 2.28 1.73 2khwA12 PRO 65 HB3 -0.28 0.06 0.13 -0.04 2.02 1.89 2khwA12 PRO 65 HG2 -1.09 0.04 0.05 -0.04 2.03 1.00 2khwA12 PRO 65 HG3 -0.85 0.11 0.09 -0.04 2.03 1.33 2khwA12 PRO 65 HD2 -1.31 0.07 0.20 -0.04 3.68 2.59 2khwA12 PRO 65 HD3 -1.15 0.27 0.21 -0.04 3.65 2.93 2khwA12 SER 66 H -0.13 0.16 0.16 -0.55 8.46 8.11 2khwA12 SER 66 HA -0.07 0.15 0.45 -0.75 4.49 4.26 2khwA12 SER 66 HB2 -0.05 0.02 0.08 -0.04 3.95 3.96 2khwA12 SER 66 HB3 -0.05 0.03 0.14 -0.04 3.93 4.01 2khwA12 ASP 67 H -0.14 -0.06 -0.77 -0.55 8.40 6.89 2khwA12 ASP 67 HA -0.05 0.23 0.80 -0.75 4.63 4.85 2khwA12 ASP 67 HB2 -0.05 -0.02 -0.05 -0.04 2.71 2.55 2khwA12 ASP 67 HB3 -0.03 0.01 0.11 -0.04 2.70 2.75 2khwA12 ILE 68 H -0.16 0.41 -0.22 -0.55 8.25 7.73 2khwA12 ILE 68 HA -0.09 0.13 0.88 -0.75 4.18 4.35 2khwA12 ILE 68 HB -0.40 0.03 0.05 -0.04 1.89 1.52 2khwA12 ILE 68 HG12 -0.28 -0.14 -0.21 -0.04 1.49 0.82 2khwA12 ILE 68 HG13 -0.81 0.03 -0.02 -0.04 1.21 0.38 2khwA12 ILE 68 HG23 -0.40 -0.01 -0.19 -0.04 0.93 0.29 2khwA12 ILE 68 HD13 0.17 0.04 -0.06 -0.04 0.88 0.99 2khwA12 ASP 69 H -0.09 0.15 0.11 -0.55 8.40 8.03 2khwA12 ASP 69 HA -0.16 0.27 0.77 -0.75 4.63 4.76 2khwA12 ASP 69 HB2 -0.06 0.11 -0.01 -0.04 2.71 2.70 2khwA12 ASP 69 HB3 -0.05 -0.03 0.09 -0.04 2.70 2.67 2khwA12 PRO 70 HA -0.76 0.12 0.42 -0.51 4.44 3.71 2khwA12 PRO 70 HB2 0.15 0.06 -0.02 -0.04 2.28 2.42 2khwA12 PRO 70 HB3 -0.31 0.09 0.08 -0.04 2.02 1.84 2khwA12 PRO 70 HG2 -0.01 -0.04 0.14 -0.04 2.03 2.08 2khwA12 PRO 70 HG3 -0.03 0.13 0.10 -0.04 2.03 2.19 2khwA12 PRO 70 HD2 -0.10 0.08 0.25 -0.04 3.68 3.87 2khwA12 PRO 70 HD3 -0.22 0.31 0.22 -0.04 3.65 3.93 2khwA12 GLN 71 H -0.02 0.18 0.00 -0.55 8.47 8.09 2khwA12 GLN 71 HA 0.12 0.09 0.33 -0.75 4.36 4.14 2khwA12 GLN 71 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 2khwA12 GLN 71 HB3 0.01 -0.02 -0.00 -0.04 2.02 1.97 2khwA12 GLN 71 HG2 0.02 0.02 -0.06 -0.04 2.40 2.34 2khwA12 GLN 71 HG3 0.05 0.03 0.01 -0.04 2.39 2.44 2khwA12 GLN 71 HE21 0.07 -0.01 0.02 -0.04 6.97 7.01 2khwA12 GLN 71 HE22 0.03 0.02 0.00 -0.04 7.69 7.70 2khwA12 VAL 72 H -0.01 0.03 -0.45 -0.55 8.24 7.26 2khwA12 VAL 72 HA 0.02 0.13 0.52 -0.75 4.13 4.05 2khwA12 VAL 72 HB 0.03 0.04 -0.00 -0.04 2.12 2.14 2khwA12 VAL 72 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 2khwA12 VAL 72 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.86 2khwA12 PHE 73 H 0.01 0.24 -0.18 -0.55 8.34 7.86 2khwA12 PHE 73 HA -0.06 0.03 0.41 -0.75 4.62 4.24 2khwA12 PHE 73 HB2 -0.33 0.16 0.16 -0.04 3.15 3.10 2khwA12 PHE 73 HB3 -0.69 -0.03 0.16 -0.04 3.06 2.46 2khwA12 PHE 73 HD2 -0.09 -0.01 -0.06 -0.04 7.28 7.08 2khwA12 PHE 73 HE2 0.09 -0.01 -0.04 -0.04 7.38 7.38 2khwA12 PHE 73 HZ -0.16 0.04 0.02 -0.04 7.32 7.19 2khwA12 TYR 74 H -0.16 0.54 -0.02 -0.55 8.29 8.09 2khwA12 TYR 74 HA -0.04 0.04 0.38 -0.75 4.56 4.19 2khwA12 TYR 74 HB2 0.03 0.07 0.00 -0.04 3.06 3.12 2khwA12 TYR 74 HB3 0.03 -0.03 0.06 -0.04 2.98 3.00 2khwA12 TYR 74 HD2 0.08 0.03 -0.08 -0.04 7.15 7.14 2khwA12 TYR 74 HE2 0.19 -0.03 -0.04 -0.04 6.85 6.93 2khwA12 GLU 75 H 0.03 0.15 -0.90 -0.55 8.60 7.34 2khwA12 GLU 75 HA 0.03 0.02 0.49 -0.75 4.29 4.08 2khwA12 GLU 75 HB2 0.01 0.15 0.13 -0.04 2.09 2.34 2khwA12 GLU 75 HB3 0.01 -0.10 0.11 -0.04 1.99 1.97 2khwA12 GLU 75 HG2 0.03 -0.07 0.02 -0.04 2.34 2.28 2khwA12 GLU 75 HG3 0.06 0.11 0.03 -0.04 2.34 2.50 2khwA12 LEU 76 H -0.13 0.50 -0.40 -0.55 8.37 7.80 2khwA12 LEU 76 HA -0.07 0.06 0.69 -0.75 4.35 4.28 2khwA12 LEU 76 HB2 -0.36 0.15 0.13 -0.04 1.64 1.52 2khwA12 LEU 76 HB3 -0.16 -0.12 0.04 -0.04 1.64 1.36 2khwA12 LEU 76 HG -0.07 0.24 0.03 -0.04 1.64 1.80 2khwA12 LEU 76 HD13 -0.03 -0.05 -0.02 -0.04 0.93 0.80 2khwA12 LEU 76 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 2khwA12 PRO 77 HA -0.05 0.11 0.37 -0.51 4.44 4.36 2khwA12 PRO 77 HB2 -0.05 -0.20 0.02 -0.04 2.28 2.01 2khwA12 PRO 77 HB3 -0.04 0.10 0.15 -0.04 2.02 2.19 2khwA12 PRO 77 HG2 -0.06 -0.08 0.08 -0.04 2.03 1.94 2khwA12 PRO 77 HG3 -0.04 0.09 0.10 -0.04 2.03 2.15 2khwA12 PRO 77 HD2 -0.07 0.10 0.24 -0.04 3.68 3.90 2khwA12 PRO 77 HD3 -0.04 0.22 0.22 -0.04 3.65 4.01 2khwA12 GLU 78 H -0.04 0.16 0.19 -0.55 8.60 8.37 2khwA12 GLU 78 HA -0.06 0.17 0.47 -0.75 4.29 4.12 2khwA12 GLU 78 HB2 -0.01 0.09 0.16 -0.04 2.09 2.29 2khwA12 GLU 78 HB3 -0.02 -0.06 0.15 -0.04 1.99 2.02 2khwA12 GLU 78 HG2 -0.01 -0.05 -0.15 -0.04 2.34 2.08 2khwA12 GLU 78 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 2khwA12 ALA 79 H -0.04 0.12 -0.02 -0.55 8.40 7.92 2khwA12 ALA 79 HA -0.03 0.08 0.36 -0.75 4.34 3.99 2khwA12 ALA 79 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 2khwA12 VAL 80 H -0.07 0.08 -0.47 -0.55 8.24 7.24 2khwA12 VAL 80 HA -0.07 0.05 0.47 -0.75 4.13 3.82 2khwA12 VAL 80 HB -0.11 0.14 0.01 -0.04 2.12 2.12 2khwA12 VAL 80 HG13 -0.07 -0.00 -0.01 -0.04 0.97 0.85 2khwA12 VAL 80 HG23 -0.05 -0.02 -0.00 -0.04 0.95 0.84 2khwA12 GLN 81 H -0.14 0.33 -0.30 -0.55 8.47 7.82 2khwA12 GLN 81 HA -0.37 0.01 0.38 -0.75 4.36 3.62 2khwA12 GLN 81 HB2 -0.24 0.25 0.08 -0.04 2.15 2.20 2khwA12 GLN 81 HB3 -0.08 -0.01 0.21 -0.04 2.02 2.10 2khwA12 GLN 81 HG2 0.07 -0.06 -0.14 -0.04 2.40 2.23 2khwA12 GLN 81 HG3 -0.62 -0.02 0.00 -0.04 2.39 1.71 2khwA12 GLN 81 HE21 -0.52 0.05 -0.18 -0.04 6.97 6.28 2khwA12 GLN 81 HE22 0.18 -0.02 -0.04 -0.04 7.69 7.77 2khwA12 LYS 82 H -0.06 0.74 -0.06 -0.55 8.42 8.48 2khwA12 LYS 82 HA -0.01 0.01 0.39 -0.75 4.32 3.95 2khwA12 LYS 82 HB2 -0.04 0.10 0.13 -0.04 1.87 2.02 2khwA12 LYS 82 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 2khwA12 LYS 82 HG2 -0.02 0.20 0.04 -0.04 1.46 1.63 2khwA12 LYS 82 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.34 2khwA12 LYS 82 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 2khwA12 LYS 82 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2khwA12 LYS 82 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2khwA12 LYS 82 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 2khwA12 GLU 83 H -0.08 0.44 -0.17 -0.55 8.60 8.25 2khwA12 GLU 83 HA -0.09 -0.00 0.40 -0.75 4.29 3.85 2khwA12 GLU 83 HB2 -0.09 0.09 0.15 -0.04 2.09 2.20 2khwA12 GLU 83 HB3 -0.08 -0.03 0.05 -0.04 1.99 1.88 2khwA12 GLU 83 HG2 -0.05 -0.05 0.06 -0.04 2.34 2.25 2khwA12 GLU 83 HG3 -0.06 0.31 0.16 -0.04 2.34 2.71 2khwA12 LEU 84 H -0.18 0.57 -0.25 -0.55 8.37 7.97 2khwA12 LEU 84 HA -0.56 0.02 0.53 -0.75 4.35 3.59 2khwA12 LEU 84 HB2 -0.13 0.12 0.17 -0.04 1.64 1.75 2khwA12 LEU 84 HB3 -0.97 -0.06 0.06 -0.04 1.64 0.62 2khwA12 LEU 84 HG -0.14 0.19 0.09 -0.04 1.64 1.74 2khwA12 LEU 84 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.91 2khwA12 LEU 84 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.68 2khwA12 LEU 85 H -0.19 0.65 -0.03 -0.55 8.37 8.25 2khwA12 LEU 85 HA -0.11 0.04 0.52 -0.75 4.35 4.05 2khwA12 LEU 85 HB2 0.02 0.08 0.18 -0.04 1.64 1.88 2khwA12 LEU 85 HB3 0.06 -0.04 0.01 -0.04 1.64 1.63 2khwA12 LEU 85 HG 0.33 0.02 0.03 -0.04 1.64 1.97 2khwA12 LEU 85 HD13 0.25 -0.01 -0.08 -0.04 0.93 1.04 2khwA12 LEU 85 HD23 0.26 -0.01 0.01 -0.04 0.89 1.10 2khwA12 ALA 86 H -0.13 0.77 -0.08 -0.55 8.40 8.42 2khwA12 ALA 86 HA -0.03 0.01 0.42 -0.75 4.34 4.00 2khwA12 ALA 86 HB3 -0.06 0.04 0.09 -0.04 1.41 1.45 2khwA12 GLU 87 H -0.25 0.41 -0.41 -0.55 8.60 7.80 2khwA12 GLU 87 HA -0.03 0.03 0.55 -0.75 4.29 4.08 2khwA12 GLU 87 HB2 -0.14 0.02 0.14 -0.04 2.09 2.08 2khwA12 GLU 87 HB3 -0.41 0.15 0.20 -0.04 1.99 1.88 2khwA12 GLU 87 HG2 0.06 -0.06 0.06 -0.04 2.34 2.35 2khwA12 GLU 87 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 2khwA12 TRP 88 H -0.26 0.45 -0.12 -0.55 7.97 7.48 2khwA12 TRP 88 HA -0.02 0.03 0.51 -0.75 4.62 4.39 2khwA12 TRP 88 HB2 -0.05 0.08 0.16 -0.04 3.23 3.38 2khwA12 TRP 88 HB3 -0.06 -0.02 0.15 -0.04 3.23 3.26 2khwA12 TRP 88 HD1 -0.01 -0.02 -0.14 -0.04 7.22 7.01 2khwA12 TRP 88 HE1 0.00 -0.05 -0.00 -0.04 10.20 10.11 2khwA12 TRP 88 HE3 -0.16 0.02 0.00 -0.04 7.59 7.41 2khwA12 TRP 88 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.36 2khwA12 TRP 88 HZ3 -1.07 -0.03 -0.07 -0.04 7.13 5.92 2khwA12 TRP 88 HH2 -0.57 -0.03 -0.04 -0.04 7.19 6.51 2khwA12 LYS 89 H 0.08 0.23 -0.62 -0.55 8.42 7.55 2khwA12 LYS 89 HA 0.07 0.12 0.73 -0.75 4.32 4.48 2khwA12 LYS 89 HB2 0.02 0.02 0.19 -0.04 1.87 2.06 2khwA12 LYS 89 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.73 2khwA12 LYS 89 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.43 2khwA12 LYS 89 HG3 0.09 0.08 -0.05 -0.04 1.46 1.53 2khwA12 LYS 89 HD2 0.03 -0.06 -0.33 -0.04 1.69 1.29 2khwA12 LYS 89 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 2khwA12 LYS 89 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.96 2khwA12 LYS 89 HE3 0.04 -0.05 -0.05 -0.04 2.99 2.88 2khwA12 ARG 90 H 0.03 0.73 0.12 -0.55 8.46 8.78 2khwA12 ARG 90 HA 0.02 0.00 0.37 -0.75 4.34 3.98 2khwA12 ARG 90 HB2 0.01 -0.05 0.09 -0.04 1.90 1.91 2khwA12 ARG 90 HB3 0.01 0.06 0.19 -0.04 1.80 2.02 2khwA12 ARG 90 HG2 0.03 0.14 0.25 -0.04 1.67 2.05 2khwA12 ARG 90 HG3 0.03 0.02 -0.16 -0.04 1.67 1.51 2khwA12 ARG 90 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2khwA12 ARG 90 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 2khwA12 THR 91 H 0.07 0.27 -0.41 -0.55 8.28 7.66 2khwA12 THR 91 HA 0.03 0.08 0.60 -0.75 4.39 4.35 2khwA12 THR 91 HB 0.07 -0.03 0.06 -0.04 4.32 4.38 2khwA12 THR 91 HG23 0.13 -0.04 -0.05 -0.04 1.22 1.22 2khwA12 GLY 92 H 0.08 0.06 -0.60 -0.55 8.43 7.42 2khwA12 GLY 92 HA2 0.02 -0.03 0.30 -0.51 4.01 3.79 2khwA12 GLY 92 HA3 0.04 0.17 0.32 -0.51 4.01 4.03